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ENAMINE-ZINC03222145

 MMsINC code: MMs01314065
Type: Neutral
Formula: C26H26F3N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C(=O)N2CCN(CC2)c2cc(ccc2)C(F)(F)
F)c(cc1)C
InChI:   InChI=1/C26H26F3N3O3S/c1-18-5-3-7-21(15-18)30-36(34,35)23-10-9-19(2)24(17-23)25(33)32-13-11-31(12-14-32)22-8-4-6-20(16-22)26(27,28)29/h3-10,15-17,30H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.572 g/mol  logS: -6.96184  SlogP: 5.39694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149722  Sterimol/B1: 2.55681  Sterimol/B2: 2.75892  Sterimol/B3: 5.93178
  Sterimol/B4: 9.27472  Sterimol/L: 16.2507 
 
 Surface and Volume Properties
  Accessible surface: 674.28  Positive charged surface: 344.347  Negative charged surface: 329.934  Volume: 452.5
  Hydrophobic surface: 474.904  Hydrophilic surface: 199.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.